[6-(Furan-3-yl)-16-hydroxy-12-(2-methoxy-2-oxoethyl)-7,9,13,13-tetramethyl-18-(2-methylbutanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecan-14-yl] 2-methylbutanoate
PubChem CID: 101967056
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 148.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCC2)C2CCC3C4CCCC5CC3(CC54)C2C1 |
| Np Classifier Class | Limonoids |
| Deep Smiles | COC=O)CCCCCC)CCCC6OC9O)CCC%13C)C))OC=O)CCC))C)))))C5OC=O)CCC))C)))))))))CC=O)OC6cccoc5))))))))))C |
| Heavy Atom Count | 48.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2C(CCC3C4CCCC5CC23OC54)C(C2CCOC2)O1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1310.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [6-(furan-3-yl)-16-hydroxy-12-(2-methoxy-2-oxoethyl)-7,9,13,13-tetramethyl-18-(2-methylbutanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecan-14-yl] 2-methylbutanoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C37H52O11 |
| Scaffold Graph Node Bond Level | O=C1CC2C(CCC3C4CCCC5CC23OC54)C(c2ccoc2)O1 |
| Inchi Key | HBXJXOZZASNQSC-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 12.0 |
| Synonyms | xyloccensin b |
| Esol Class | Poorly soluble |
| Functional Groups | COC(C)(C)O, COC(C)=O, coc |
| Compound Name | [6-(Furan-3-yl)-16-hydroxy-12-(2-methoxy-2-oxoethyl)-7,9,13,13-tetramethyl-18-(2-methylbutanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecan-14-yl] 2-methylbutanoate |
| Exact Mass | 672.351 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 672.351 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 672.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C37H52O11/c1-10-18(3)32(40)46-30-28-31(47-33(41)19(4)11-2)36-23-15-25(39)45-29(21-12-13-44-17-21)35(23,8)16-20(5)26(36)27(37(28,42)48-36)22(34(30,6)7)14-24(38)43-9/h12-13,17-20,22-23,26-31,42H,10-11,14-16H2,1-9H3 |
| Smiles | CCC(C)C(=O)OC1C2C(C34C5CC(=O)OC(C5(CC(C3C(C2(O4)O)C(C1(C)C)CC(=O)OC)C)C)C6=COC=C6)OC(=O)C(C)CC |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Xylocarpus Moluccensis (Plant) Rel Props:Reference:ISBN:9788185042084